N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide

About N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide

N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 98203319) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name	N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID	98203319
Molecular Formula	C32H36N4O4
Molecular Weight	540.66 g/mol
Exact Mass	540.27
IUPAC Name	N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide
SMILES	COc1ccc(NC(=O)CN(Cc2cccnc2)C(=O)C[C@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)c(OC)c1
InChI	InChI=1S/C32H36N4O4/c1-20-30(23-10-6-7-11-25(23)34-20)31-24(32(31,2)3)16-29(38)36(18-21-9-8-14-33-17-21)19-28(37)35-26-13-12-22(39-4)15-27(26)40-5/h6-15,17,24,31,34H,16,18-19H2,1-5H3,(H,35,37)/t24-,31+/m0/s1
InChIKey	JPUUPCNOQZNJOE-QXNWPYRLSA-N
XLogP	5.69
TPSA	96.55 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide (CID 98203319) is N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(NC(=O)CN(Cc2cccnc2)C(=O)C[C@H]2[C@H](c3c(C)[nH]c4ccccc34)C2(C)C)c(OC)c1.

What is the InChIKey of N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is JPUUPCNOQZNJOE-QXNWPYRLSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-20-30(23-10-6-7-11-25(23)34-20)31-24(32(31,2)3)16-29(38)36(18-21-9-8-14-33-17-21)19-28(37)35-26-13-12-22(39-4)15-27(26)40-5/h6-15,17,24,31,34H,16,18-19H2,1-5H3,(H,35,37)/t24-,31+/m0/s1.

What are the key properties of N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide?

N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 540.66 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 98203319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).